Crystallography Open Database

Information card for entry 4500459

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Structure parameters

Formula	C21 H26 Br4 N4 O4 S
Calculated formula	C21 H26 Br4 N4 O4 S
SMILES	Brc1c([O-])c(Br)cc(S(=O)(=O)c2cc(Br)c([O-])c(Br)c2)c1.[NH2+]1CCN(CC1)CN1CC[NH2+]CC1
Title of publication	Organic Complexes Built by Halogenated Molecules: Unexpectedin SituC–N Bond Formation in Metal-Free Solvothermal Conditions
Authors of publication	Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Cao, Rong
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2035
a	10.278 ± 0.0004 Å
b	12.0006 ± 0.0003 Å
c	21.9936 ± 0.0006 Å
α	90°
β	95.19 ± 0.003°
γ	90°
Cell volume	2701.62 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500459.cif
179535	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500459.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500459.cif
34498	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500459 via cif-deposit CGI script.	4500459.cif